(1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde

C43H48O6 — CID 158036478

IUPAC(1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde
SMILESC=CCOCCCCc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C43H48O6/c1-4-24-45-25-12-11-13-34-19-21-35(22-20-34)26-38-27-39(23-18-32(38)2)43-41(47-29-37-16-9-6-10-17-37)40(46-28-36-14-7-5-8-15-36)33(3)42(30-44,49-43)31-48-43/h4-10,14-23,27,30,33,40-41H,1,11-13,24-26,28-29,31H2,2-3H3/t33-,40-,41+,42-,43-/m0/s1
InChIKeyFHUPTQGAAGFHNS-ULHSYMOISA-N
MW660.85 g/mol
LogP8.07
Rot. Bonds17

About (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde

(1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde (PubChem CID 158036478) has the molecular formula C43H48O6 and a molecular weight of 660.85 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde
PubChem CID158036478
Molecular FormulaC43H48O6
Molecular Weight660.85 g/mol
Exact Mass660.35
IUPAC Name(1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde
SMILESC=CCOCCCCc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C43H48O6/c1-4-24-45-25-12-11-13-34-19-21-35(22-20-34)26-38-27-39(23-18-32(38)2)43-41(47-29-37-16-9-6-10-17-37)40(46-28-36-14-7-5-8-15-36)33(3)42(30-44,49-43)31-48-43/h4-10,14-23,27,30,33,40-41H,1,11-13,24-26,28-29,31H2,2-3H3/t33-,40-,41+,42-,43-/m0/s1
InChIKeyFHUPTQGAAGFHNS-ULHSYMOISA-N
XLogP8.07
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde with MolForge

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Related Compounds

(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
CID 11386254
(2R,3R,4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 14237997
methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate
CID 101420415
(2R,3R,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 134853752
methyl 2-oxo-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 134864832
methyl 2-oxo-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 134864833
dimethyl (1S,2R,3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-5-oxo-2-phenylmethoxy-4,9,10-trioxatricyclo[4.3.1.03,8]decane-7,8-dicarboxylate
CID 134942453
tritert-butyl (1S,3S,4S,6R,7R)-4,6-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-7-phenylmethoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 134942461
2-[(5S)-2-oxo-3,4,5,7-tetrakis(phenylmethoxy)-6-prop-2-enoxyheptyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 135011099
2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 135011101
tert-butyl (6S)-3-oxo-2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-4,5,6,8-tetrakis(phenylmethoxy)-7-prop-2-enoxyoctanoate
CID 135011102
(1'S,3E,4R,6'S,9'R)-3-benzylidenespiro[1,2-dihydronaphthalene-4,10'-11,12-dioxatricyclo[7.2.1.01,6]dodecane]-8'-one
CID 139090335

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde?
The IUPAC name of (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde (CID 158036478) is (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde is C=CCOCCCCc1ccc(Cc2cc([C@]34OC[C@](C=O)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2C)cc1.
What is the InChIKey of (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde?
The InChIKey is FHUPTQGAAGFHNS-ULHSYMOISA-N. The full InChI is InChI=1S/C43H48O6/c1-4-24-45-25-12-11-13-34-19-21-35(22-20-34)26-38-27-39(23-18-32(38)2)43-41(47-29-37-16-9-6-10-17-37)40(46-28-36-14-7-5-8-15-36)33(3)42(30-44,49-43)31-48-43/h4-10,14-23,27,30,33,40-41H,1,11-13,24-26,28-29,31H2,2-3H3/t33-,40-,41+,42-,43-/m0/s1.
What are the key properties of (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde?
(1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde has a molecular weight of 660.85 g/mol, XLogP of 8.07, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde is sourced from PubChem (CID 158036478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).